1-[3-[(E)-4-phenylbut-3-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride

C19H27ClN2O — CID 6444499

IUPAC1-[3-[(E)-4-phenylbut-3-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride
SMILESCCC(=O)N1C2CCC1CN(CC/C=C/c1ccccc1)C2.Cl
InChIInChI=1S/C19H26N2O.ClH/c1-2-19(22)21-17-11-12-18(21)15-20(14-17)13-7-6-10-16-8-4-3-5-9-16;/h3-6,8-10,17-18H,2,7,11-15H2,1H3;1H/b10-6+;
InChIKeyOEJMBQJRNMMBCC-AAGWESIMSA-N
MW334.89 g/mol
LogP3.60
Rot. Bonds5

About 1-[3-[(E)-4-phenylbut-3-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride

1-[3-[(E)-4-phenylbut-3-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride (PubChem CID 6444499) has the molecular formula C19H27ClN2O and a molecular weight of 334.89 g/mol. Its IUPAC name is 1-[3-[(E)-4-phenylbut-3-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-[(E)-4-phenylbut-3-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride
PubChem CID6444499
Molecular FormulaC19H27ClN2O
Molecular Weight334.89 g/mol
Exact Mass334.18
IUPAC Name1-[3-[(E)-4-phenylbut-3-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride
SMILESCCC(=O)N1C2CCC1CN(CC/C=C/c1ccccc1)C2.Cl
InChIInChI=1S/C19H26N2O.ClH/c1-2-19(22)21-17-11-12-18(21)15-20(14-17)13-7-6-10-16-8-4-3-5-9-16;/h3-6,8-10,17-18H,2,7,11-15H2,1H3;1H/b10-6+;
InChIKeyOEJMBQJRNMMBCC-AAGWESIMSA-N
XLogP3.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-4-phenylbut-3-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride?
The IUPAC name of 1-[3-[(E)-4-phenylbut-3-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride (CID 6444499) is 1-[3-[(E)-4-phenylbut-3-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-[(E)-4-phenylbut-3-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride?
The canonical SMILES for 1-[3-[(E)-4-phenylbut-3-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride is CCC(=O)N1C2CCC1CN(CC/C=C/c1ccccc1)C2.Cl.
What is the InChIKey of 1-[3-[(E)-4-phenylbut-3-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride?
The InChIKey is OEJMBQJRNMMBCC-AAGWESIMSA-N. The full InChI is InChI=1S/C19H26N2O.ClH/c1-2-19(22)21-17-11-12-18(21)15-20(14-17)13-7-6-10-16-8-4-3-5-9-16;/h3-6,8-10,17-18H,2,7,11-15H2,1H3;1H/b10-6+;.
What are the key properties of 1-[3-[(E)-4-phenylbut-3-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride?
1-[3-[(E)-4-phenylbut-3-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride has a molecular weight of 334.89 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-4-phenylbut-3-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 6444499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).